4-heptoxy-5-iodo-1H-pyrimidin-6-one

C11H17IN2O2 — CID 114676163

IUPAC4-heptoxy-5-iodo-1H-pyrimidin-6-one
SMILESCCCCCCCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H17IN2O2/c1-2-3-4-5-6-7-16-11-9(12)10(15)13-8-14-11/h8H,2-7H2,1H3,(H,13,14,15)
InChIKeyKBAZEGHLWKXEKO-UHFFFAOYSA-N
MW336.17 g/mol
LogP2.72
Rot. Bonds7

About 4-heptoxy-5-iodo-1H-pyrimidin-6-one

4-heptoxy-5-iodo-1H-pyrimidin-6-one (PubChem CID 114676163) has the molecular formula C11H17IN2O2 and a molecular weight of 336.17 g/mol. Its IUPAC name is 4-heptoxy-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-heptoxy-5-iodo-1H-pyrimidin-6-one
PubChem CID114676163
Molecular FormulaC11H17IN2O2
Molecular Weight336.17 g/mol
Exact Mass336.03
IUPAC Name4-heptoxy-5-iodo-1H-pyrimidin-6-one
SMILESCCCCCCCOc1nc[nH]c(=O)c1I
InChIInChI=1S/C11H17IN2O2/c1-2-3-4-5-6-7-16-11-9(12)10(15)13-8-14-11/h8H,2-7H2,1H3,(H,13,14,15)
InChIKeyKBAZEGHLWKXEKO-UHFFFAOYSA-N
XLogP2.72
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-heptoxy-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 4-heptoxy-5-iodo-1H-pyrimidin-6-one (CID 114676163) is 4-heptoxy-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-heptoxy-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 4-heptoxy-5-iodo-1H-pyrimidin-6-one is CCCCCCCOc1nc[nH]c(=O)c1I.
What is the InChIKey of 4-heptoxy-5-iodo-1H-pyrimidin-6-one?
The InChIKey is KBAZEGHLWKXEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17IN2O2/c1-2-3-4-5-6-7-16-11-9(12)10(15)13-8-14-11/h8H,2-7H2,1H3,(H,13,14,15).
What are the key properties of 4-heptoxy-5-iodo-1H-pyrimidin-6-one?
4-heptoxy-5-iodo-1H-pyrimidin-6-one has a molecular weight of 336.17 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptoxy-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 114676163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).